Waring: This dataset is still under preparation an not published yet!

Single layer fits of XRR measurements of softmatter thinfilms

This is a compiled dataset of raw XRR measurements together with corresponding fit parameters, intentionally published to use as training or test data for machine learning models.

Data structure

All data is provided in an hdf5 file, follwing NeXus convention with respect to the provied metadata in the hdf5 attributes. The datesets have been measured in-situ and therefore there are always stacks of curves that correspond to the diffrent layer thicknesses of the same material on top of $SiO_x$. The measured data is provied under experimental and the corresponding fit parameters under fit. Additional information is collected in metadata.

Layer model

The follwing model was used:

Air
layer 1: thicknes, roughness and SLD fitted
$SiO_x$: thicknes, roughness and SLD kept constant for each stack
$Si$: roughness and SLD kept constant

Limited q-range of fits

For all provied fits the q-range during fitting was limited form $q_{min} = 0.0 {\mathring{A}}^{-1}$ to $q_{max} = ?? {\mathring{A}}^{-1}$.

How to cite this data

Please consider citing the the folloing publication: ###

The dataset itself can be cited via the zenodo doi ###

Where to find the dataset and how to contribute

Have a look at github ### and zenodo ###. In case you wish to add further data to this repository, please use github pull requests and provide feedback through github issuse.

Interactive presentation of the data

in the following you find some plots presenting the provided experimental data & fits. Most of the dataset were measured insitu therefor there are many measured XRR curves of the same sample while the thin film was still growing (prepared via OMBD). Use the slider to browse through the stacks of curves.

#prepare jupyter notebook for plots shown below
%run prepare_plot.py

#imports
from silx.io.dictdump import nxtodict     #read NeXus hdf5 to python dict
import numpy as np
import pandas as pd
from IPython.display import display

#use same q_range as during fitting
q_fit = np.linspace(0.02,0.15,130,endpoint=False)

#produce plots
for key, ds in nxtodict("xrr_dataset.h5").items():
    if "@" not in key:   #skip nexus attributes
        
        print("Dataset: ",key)
        print("Experimentalists: ",ds["metadata"].pop("Experimentalists","?"))
        ds["metadata"].pop("@NX_class", "")
        display(pd.DataFrame.from_dict({"Dataset":[key],**ds["metadata"]}))
        
        fig = prepare_figure(ds,q_fit,str(ds["metadata"]["Layer_material"])+" on SiOx")
        fig.show()        

Dataset:  DIP_1
Experimentalists:  ['Kowark, Stefan']

	Dataset	Layer_CAS	Layer_formula	Layer_material	Substrate_temperature	Substrate_temperature@unit	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	DIP_1	188-94-3	C32H16	Diindenoperylene	303	K	ESRF, ID10b	0.15	1/Ang	2005

Dataset:  DIP_2
Experimentalists:  ['Hinderhofer, Alexander']

	Dataset	Layer_CAS	Layer_formula	Layer_material	Substrate_temperature	Substrate_temperature@unit	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	DIP_2	188-94-3	C32H16	Diindenoperylene	303	K	ESRF, ID10b	0.15	1/Ang	2010

Dataset:  DIP_3
Experimentalists:  ['Lorch, Christopher']

	Dataset	Layer_CAS	Layer_formula	Layer_material	Substrate_temperature	Substrate_temperature@unit	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	DIP_3	188-94-3	C32H16	Diindenoperylene	303	K	SLS, MXX04	0.15	1/Ang	2012

Dataset:  DNTT_PDIF_1to2
Experimentalists:  ['Rußegger, Nadine' 'Greco, Alessandro']

	Dataset	Layer_material	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	DNTT_PDIF_1to2	DNTT PDIF (1:2)	DESY, P08	0.15	1/Ang	2021

Dataset:  DNTT_PDIF_2to1
Experimentalists:  ['Rußegger, Nadine' 'Greco, Alessandro']

	Dataset	Layer_material	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	DNTT_PDIF_2to1	DNTT PDIF (2:1)	DESY, P08	0.15	1/Ang	2021

Dataset:  PDIC5
Experimentalists:  ?

	Dataset	Layer_material	Substrate_temperature	Substrate_temperature@unit	q_max_fit	q_max_fit@unit
0	PDIC5	PDIC5	303	K	0.15	1/Ang

Dataset:  PDIC8
Experimentalists:  ?

	Dataset	Layer_material	Substrate_temperature	Substrate_temperature@unit	q_max_fit	q_max_fit@unit
0	PDIC8	PDIC8	303	K	0.15	1/Ang

Dataset:  PDIC8CN2_DIP_1to1
Experimentalists:  ?

	Dataset	Layer_material	Substrate_temperature	Substrate_temperature@unit	q_max_fit	q_max_fit@unit
0	PDIC8CN2_DIP_1to1	PDIC8CN2 DIP (1:1)	303	K	0.15	1/Ang

Dataset:  PEN_1
Experimentalists:  ['Dax, Ingrid']

	Dataset	Layer_formula	Layer_material	Substrate_temperature	Substrate_temperature@unit	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	PEN_1	C22H14	Pentacene	300	K	lab source	0.15	1/Ang	2021

Dataset:  PEN_2
Experimentalists:  ['Dax, Ingrid']

	Dataset	Layer_formula	Layer_material	Substrate_temperature	instrument	q_max_fit	q_max_fit@unit	year_experiment
0	PEN_2	C22H14	Pentacene	LT	lab source	0.15	1/Ang	2021